2-Phthalimidomethylphenylboronic acid, pinacol ester - ≥98% , CAS No.380430-66-0

CAS: 380430-66-0 Cat. No.: P184152 Molecular Weight: 363.2 EC Number: 805-547-6 PubChem CID: 2773562

GRADE & PURITY ≥98%

Synonyms

C21H22BNO4 | (2-PHTHALIMIDOMETHYLPHENYL)BORONIC ACID, PINACOL ESTER | FT-0644549 | AS-2480 | 2-{[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1H-isoindole-1,3(2H)-dione | 2-[2-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzyl]-isoindo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

C21H22BNO4 | (2-PHTHALIMIDOMETHYLPHENYL)BORONIC ACID, PINACOL ESTER | FT-0644549 | AS-2480 | 2-{[2-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]methyl}-1H-isoindole-1, 3(2H)-dione | 2-[2-(4, 4, 5, 5-Tetramethyl-[1, 3, 2]dioxaborolan-2-yl)-benzyl]-isoindo

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2CN3C(=O)C4=CC=CC=C4C3=O
• IUPAC Name: 2-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]isoindole-1,3-dione
• InChIKey: HXXPHCDZEYKJQR-UHFFFAOYSA-N
• INCHI: 1S/C21H22BNO4/c1-20(2)21(3,4)27-22(26-20)17-12-8-5-9-14(17)13-23-18(24)15-10-6-7-11-16(15)19(23)25/h5-12H,13H2,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2CN3C(=O)C4=CC=CC=C4C3=O
• PubChem CID: 2773562
• Molecular Weight: 363.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles N-substituted carboxylic acid imides Benzene and substituted derivatives Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Boronic acid ester - Carboxylic acid imide - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxylic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organoboron compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 363.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 363.164 Da
• Monoisotopic Mass: 363.164 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 579.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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